Docking applied to the prediction of the affinity of compounds to p-glycoprotein

Autores
Palestro, Pablo Hernán; Gavernet, Luciana; Estiú, Guillermina; Bruno Blanch, Luis Enrique
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
P-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi-drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate between P-gp binders and nonbinders. We built a comprehensive dataset of binders and nonbinders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
Facultad de Ciencias Exactas
Materia
Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/85173
Acceder
id SEDICI_ac794b3f2c8ba7c947a8fb92c6575e9f
oai_identifier_str oai:sedici.unlp.edu.ar:10915/85173
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Docking applied to the prediction of the affinity of compounds to p-glycoproteinPalestro, Pablo HernánGavernet, LucianaEstiú, GuillerminaBruno Blanch, Luis EnriqueQuímicaP-GlycoproteinATP-Binding Cassette TransportersNucleotide bindingP-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi-drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate between P-gp binders and nonbinders. We built a comprehensive dataset of binders and nonbinders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.Facultad de Ciencias Exactas2014info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/85173enginfo:eu-repo/semantics/altIdentifier/issn/2314-6133info:eu-repo/semantics/altIdentifier/doi/10.1155/2014/358425info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-10T12:19:04Zoai:sedici.unlp.edu.ar:10915/85173Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-10 12:19:04.853SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Docking applied to the prediction of the affinity of compounds to p-glycoprotein
title Docking applied to the prediction of the affinity of compounds to p-glycoprotein
spellingShingle Docking applied to the prediction of the affinity of compounds to p-glycoprotein
Palestro, Pablo Hernán
Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
title_short Docking applied to the prediction of the affinity of compounds to p-glycoprotein
title_full Docking applied to the prediction of the affinity of compounds to p-glycoprotein
title_fullStr Docking applied to the prediction of the affinity of compounds to p-glycoprotein
title_full_unstemmed Docking applied to the prediction of the affinity of compounds to p-glycoprotein
title_sort Docking applied to the prediction of the affinity of compounds to p-glycoprotein
dc.creator.none.fl_str_mv Palestro, Pablo Hernán
Gavernet, Luciana
Estiú, Guillermina
Bruno Blanch, Luis Enrique
author Palestro, Pablo Hernán
author_facet Palestro, Pablo Hernán
Gavernet, Luciana
Estiú, Guillermina
Bruno Blanch, Luis Enrique
author_role author
author2 Gavernet, Luciana
Estiú, Guillermina
Bruno Blanch, Luis Enrique
author2_role author
author
author
dc.subject.none.fl_str_mv Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
topic Química
P-Glycoprotein
ATP-Binding Cassette Transporters
Nucleotide binding
dc.description.none.fl_txt_mv P-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi-drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate between P-gp binders and nonbinders. We built a comprehensive dataset of binders and nonbinders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
Facultad de Ciencias Exactas
description P-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the decrease of the drug accumulation in multi-drug-resistant cells. In this investigation we compare several docking algorithms in order to find the conditions that are able to discriminate between P-gp binders and nonbinders. We built a comprehensive dataset of binders and nonbinders based on a careful analysis of the experimental data available in the literature, trying to overcome the discrepancy noticeable in the experimental results. We found that Autodock Vina flexible docking is the best choice for the tested options. The results will be useful to filter virtual screening results in the rational design of new drugs that are not expected to be expelled by P-gp.
publishDate 2014
dc.date.none.fl_str_mv 2014
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/85173
url http://sedici.unlp.edu.ar/handle/10915/85173
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/2314-6133
info:eu-repo/semantics/altIdentifier/doi/10.1155/2014/358425
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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